4-Amino-3-hydroxy-1-naphthalenesulfonic acidCAS# 116-63-2 |
Quality Control & MSDS
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Chemical structure
3D structure
| Cas No. | 116-63-2 | SDF | Download SDF |
| PubChem ID | 8316 | Appearance | Powder |
| Formula | C10H9NO4S | M.Wt | 239 |
| Type of Compound | N/A | Storage | Desiccate at -20°C |
| Solubility | Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc. | ||
| Chemical Name | 4-amino-3-hydroxynaphthalene-1-sulfonic acid | ||
| SMILES | C1=CC=C2C(=C1)C(=CC(=C2N)O)S(=O)(=O)O | ||
| Standard InChIKey | RXCMFQDTWCCLBL-UHFFFAOYSA-N | ||
| Standard InChI | InChI=1S/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15) | ||
| General tips | For obtaining a higher solubility , please warm the tube at 37 ℃ and shake it in the ultrasonic bath for a while.Stock solution can be stored below -20℃ for several months. We recommend that you prepare and use the solution on the same day. However, if the test schedule requires, the stock solutions can be prepared in advance, and the stock solution must be sealed and stored below -20℃. In general, the stock solution can be kept for several months. Before use, we recommend that you leave the vial at room temperature for at least an hour before opening it. |
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| About Packaging | 1. The packaging of the product may be reversed during transportation, cause the high purity compounds to adhere to the neck or cap of the vial.Take the vail out of its packaging and shake gently until the compounds fall to the bottom of the vial. 2. For liquid products, please centrifuge at 500xg to gather the liquid to the bottom of the vial. 3. Try to avoid loss or contamination during the experiment. |
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| Shipping Condition | Packaging according to customer requirements(5mg, 10mg, 20mg and more). Ship via FedEx, DHL, UPS, EMS or other couriers with RT, or blue ice upon request. | ||
4-Amino-3-hydroxy-1-naphthalenesulfonic acid Dilution Calculator
4-Amino-3-hydroxy-1-naphthalenesulfonic acid Molarity Calculator
| 1 mg | 5 mg | 10 mg | 20 mg | 25 mg | |
| 1 mM | 4.1841 mL | 20.9205 mL | 41.841 mL | 83.682 mL | 104.6025 mL |
| 5 mM | 0.8368 mL | 4.1841 mL | 8.3682 mL | 16.7364 mL | 20.9205 mL |
| 10 mM | 0.4184 mL | 2.0921 mL | 4.1841 mL | 8.3682 mL | 10.4603 mL |
| 50 mM | 0.0837 mL | 0.4184 mL | 0.8368 mL | 1.6736 mL | 2.0921 mL |
| 100 mM | 0.0418 mL | 0.2092 mL | 0.4184 mL | 0.8368 mL | 1.046 mL |
| * Note: If you are in the process of experiment, it's necessary to make the dilution ratios of the samples. The dilution data above is only for reference. Normally, it's can get a better solubility within lower of Concentrations. | |||||
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Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, TD-DFT and thermodynamic analysis of 4-amino-3-hydroxy-1-naphthalenesulfonic acid by DFT approach.[Pubmed:23416921]
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Apr 15;107:167-78.
Vibrational spectral analysis of 4-amino-3-hydroxy-1-naphthalenesulfonicacid (4A3HNSA) molecule were carried out using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry, harmonic vibrational wavenumbers, various bonding features have been computed using density functional B3LYP method with 6-31G(d,p) as basis set. The Non-Linear Optical (NLO) behavior of 4A3HNSA has been studied by determination of the electric dipole moment (mu) and hyperpolarizability beta using HF/6-31G(d,p) method. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in sigma(*) and pi(*) antibonding orbitals and second order delocalization energies (E2) confirms the occurrence of Intramolecular Charge Transfer (ICT) within the molecule. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincide with the experimental spectra.
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